Empenthrin-EZ_CONF528_water

Title:	Empenthrin-EZ_CONF528_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419898
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF528_water
O	-1.092391	-1.333356	-0.298479
O	-0.454504	0.767947	-0.729096
C	2.177789	-0.805670	-1.544650
C	2.379389	-0.017538	-0.285402
C	1.187896	-0.942323	-0.396731
C	1.789168	-0.066260	-2.800986
C	3.044918	-2.011148	-1.812297
C	3.441492	-0.336077	0.693039
C	-0.170995	-0.382148	-0.491607
C	4.394712	0.497619	1.121480
C	4.563241	1.910429	0.653453
C	5.405946	0.051688	2.134086
C	-2.482573	-0.962283	-0.298277
C	-2.825636	-0.094486	0.894907
C	-2.887579	-0.452493	-1.604561
C	-2.408767	-0.700366	2.202142
C	-3.453519	1.071781	0.750423
C	-3.900278	2.009286	1.824191
C	-3.252302	-0.075568	-2.684385
C	-5.388542	2.324341	1.712072
H	2.132674	1.034512	-0.384196
H	1.252199	-1.880699	0.143528
H	2.687380	0.189171	-3.366067
H	1.163391	-0.688544	-3.443917
H	1.255655	0.861573	-2.606000
H	3.997130	-1.704649	-2.249826
H	3.261754	-2.583216	-0.911215
H	2.557817	-2.682604	-2.521446
H	3.433362	-1.344639	1.096510
H	3.826820	2.220055	-0.085220
H	4.508442	2.606392	1.494105
H	5.552229	2.045745	0.208276
H	6.419931	0.115946	1.730991
H	5.384768	0.696217	3.016674
H	5.237184	-0.973900	2.461378
H	-2.982646	-1.925771	-0.157399
H	-2.621711	-1.770854	2.225882
H	-1.336082	-0.586333	2.375539
H	-2.919450	-0.246046	3.048237
H	-3.687424	1.405158	-0.257225
H	-3.334639	2.941072	1.724428
H	-3.676095	1.622655	2.818614
H	-3.571928	0.254303	-3.647758
H	-5.629213	2.757578	0.740032
H	-5.993215	1.424929	1.833378
H	-5.696042	3.037904	2.476886

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C9	1.338307
O1	C13	1.438854
O2	C9	1.208096
C3	C5	1.521933
C3	C6	1.508686
C3	C7	1.508882
C3	C4	1.499166
C4	C5	1.512375
C4	C8	1.478809
C4	H21	1.085098
C5	H22	1.084695
C5	C9	1.472882
C6	H23	1.091488
C6	H25	1.087902
C6	H24	1.091877
C7	H27	1.089141
C7	H28	1.091335
C7	H26	1.091825
C8	H29	1.086302
C8	C10	1.336877
C10	C12	1.498939
C10	C11	1.497826
C11	H31	1.092732
C11	H30	1.088036
C11	H32	1.092973
C12	H34	1.093082
C12	H33	1.093060
C12	H35	1.089693
C13	H36	1.094636
C13	C15	1.459553
C13	C14	1.514745
C14	C16	1.499911
C14	C17	1.332401
C15	C19	1.200465
C16	H37	1.091720
C16	H38	1.092576
C16	H39	1.087695
C17	H40	1.086833
C17	C18	1.493816
C18	C20	1.525372
C18	H41	1.094589
C18	H42	1.090238
C19	H43	1.067269
C20	H46	1.090261
C20	H45	1.090544
C20	H44	1.091091

Solvation input


CPCM Dielectric	-0.02902856Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-851.99714899	Eh
Nuclear Repulsion	1543.72899817	Eh
Electronic Energy	-2395.72614716	Eh
One Electron Energy	-4221.63459430	Eh
Two Electron Energy	1825.90844714	Eh
Potential Energy	-1699.98342816	Eh
Kinetic Energy	847.98627917	Eh
Virial Ratio	2.00472988
Dispersion correction	-0.019982926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.97575	-9.55982	0.41593
y	5.49924	-6.19303	-0.69378
z	7.96412	-7.46841	0.49571
μ [Debye]			2.41144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99714899	Eh
Final Single Point Energy	-852.01713192
CPCM Dielectric	-0.02902856	Eh
Nuclear Repulsion	1543.72899817	Eh
Dispersion correction	-0.019982926	Eh

Report data

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